2-[[(2S)-butan-2-yl]amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C9H12F3N3O — CID 136741329

IUPAC2-[[(2S)-butan-2-yl]amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC[C@H](C)Nc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F3N3O/c1-3-5(2)13-8-14-6(9(10,11)12)4-7(16)15-8/h4-5H,3H2,1-2H3,(H2,13,14,15,16)/t5-/m0/s1
InChIKeyLBSONGLJFZKJAP-YFKPBYRVSA-N
MW235.21 g/mol
LogP2.00
Rot. Bonds3

About 2-[[(2S)-butan-2-yl]amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[[(2S)-butan-2-yl]amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136741329) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[(2S)-butan-2-yl]amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136741329
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name2-[[(2S)-butan-2-yl]amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC[C@H](C)Nc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F3N3O/c1-3-5(2)13-8-14-6(9(10,11)12)4-7(16)15-8/h4-5H,3H2,1-2H3,(H2,13,14,15,16)/t5-/m0/s1
InChIKeyLBSONGLJFZKJAP-YFKPBYRVSA-N
XLogP2.00
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(2S)-butan-2-yl]amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Dimethylamino)-6-(trifluoromethyl)pyrimidin-4(1H)-one
CID 135472882
2-(ethylamino)-6-fluoro-1H-pyrimidin-4-one
CID 135506826
2-(Propylamino)-6-(trifluoromethyl)pyrimidin-4-ol
CID 136388272
N-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N-propylacetamide
CID 172437682
2-(1-Pyrrolidinyl)-6-(trifluoromethyl)-4-pyrimidinol
CID 135406792
2-(Ethylamino)-6-(trifluoromethyl)-4-pyrimidinol
CID 135484722
2-methyl-7-(trifluoromethyl)-1H-imidazo[1,2-a]pyrimidin-5-one
CID 125486355
2-(Methylamino)-6-(trifluoromethyl)pyrimidin-4-ol
CID 135829729
1-(difluoromethyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 136072813
1-(1-fluoroethyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 136156387
4-fluoro-2-(propylamino)-1H-pyrimidin-6-one
CID 166556696
ethane;2-(methylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 172241325

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[[(2S)-butan-2-yl]amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136741329) is 2-[[(2S)-butan-2-yl]amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[(2S)-butan-2-yl]amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[(2S)-butan-2-yl]amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is CC[C@H](C)Nc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-[[(2S)-butan-2-yl]amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is LBSONGLJFZKJAP-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-3-5(2)13-8-14-6(9(10,11)12)4-7(16)15-8/h4-5H,3H2,1-2H3,(H2,13,14,15,16)/t5-/m0/s1.
What are the key properties of 2-[[(2S)-butan-2-yl]amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[[(2S)-butan-2-yl]amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 235.21 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-butan-2-yl]amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).